Data-driven studies of magnetic two-dimensional materials

Rhone, Trevor David; Chen, Wei; Desai, Shaan; Torrisi, Steven B.; Larson, Daniel T.; Yacoby, Amir; Kaxiras, Efthimios

doi:10.1038/s41598-020-72811-z

Title: Data-driven studies of magnetic two-dimensional materials

Journal Article · Fri Sep 25 00:00:00 EDT 2020 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-020-72811-z· OSTI ID:1800893

^[1]; Chen, Wei ^[1]; Desai, Shaan ^[1]; Torrisi, Steven B. ^[1];

^[1]; Yacoby, Amir ^[1]; Kaxiras, Efthimios ^[2]

Harvard Univ., Cambridge, MA (United States). Dept. of Physics
Harvard Univ., Cambridge, MA (United States). Dept. of Physics; Harvard Univ., Cambridge, MA (United States). School of Engineering and Applied Sciences

We use a data-driven approach to study the magnetic and thermodynamic properties of van der Waals (vdW) layered materials. We investigate monolayers of the form A₂B₂X₆, based on the known material Cr₂Ge₂Te₆, using density functional theory (DFT) calculations and machine learning methods to determine their magnetic properties, such as magnetic order and magnetic moment. We also examine formation energies and use them as a proxy for chemical stability. We show that machine learning tools, combined with DFT calculations, can provide a computationally efficient means to predict properties of such two-dimensional (2D) magnetic materials. Our data analytics approach provides insights into the microscopic origins of magnetic ordering in these systems. For instance, we find that the X site strongly affects the magnetic coupling between neighboring A sites, which drives the magnetic ordering. Our approach opens new ways for rapid discovery of chemically stable vdW materials that exhibit magnetic behavior.

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Research Organization:: Krell Institute, Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: FG02-97ER25308

OSTI ID:: 1800893

Journal Information:: Scientific Reports, Vol. 10, Issue 1; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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